All, Since PubChem is one or Jmol’s sdf resources, Jmol users might be interested in this CCCE Newsletter contribution by Sunghwan Kim, a Staff Scientist at PubChem:
http://confchem.ccce.divched.org/comment/847#comment-847 The response is an exercise in cheminformatics, a point of view that 3d viewer types need to keep in mind. PubChem and Resolver are first and foremost cheminformatics tools. Here’s a item from the post that might pique your interest: "While this default conformer has the lowest energy among all other conformers in the conformer model, the energy is calculated using a variant of MMFF94 (not MMFF94), which excludes *coulombic* terms." Otis -- Otis Rothenberger o...@chemagic.com http://chemagic.com ------------------------------------------------------------------------------ Go from Idea to Many App Stores Faster with Intel(R) XDK Give your users amazing mobile app experiences with Intel(R) XDK. Use one codebase in this all-in-one HTML5 development environment. Design, debug & build mobile apps & 2D/3D high-impact games for multiple OSs. http://pubads.g.doubleclick.net/gampad/clk?id=254741911&iu=/4140 _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
